CID 503181

Schembl7391099

Structural Information

Molecular Formula
C39H52N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)OC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H52N4O6/c1-27(2)35(41-38(47)48-26-29-17-11-7-12-18-29)37(46)40-32(23-28-15-9-6-10-16-28)34(44)25-43-22-21-31(49-30-19-13-8-14-20-30)24-33(43)36(45)42-39(3,4)5/h6-20,27,31-35,44H,21-26H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
ILNKRTHTJSBJPW-NVCPMKERSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

672.3887 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39598 256.8
[M+Na]+ 695.37792 248.1
[M-H]- 671.38142 262.6
[M+NH4]+ 690.42252 250.8
[M+K]+ 711.35186 247.6
[M+H-H2O]+ 655.38596 244.1
[M+HCOO]- 717.38690 264.2
[M+CH3COO]- 731.40255 279.7
[M+Na-2H]- 693.36337 250.4
[M]+ 672.38815 253.4
[M]- 672.38925 253.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe